[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone

C41H43FN4O4 — CID 10190056

IUPAC[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C41H43FN4O4/c1-49-36-17-14-32(26-37(36)50-2)41(21-25-45(28-41)40(48)31-8-4-3-5-9-31)20-24-44-22-18-30(19-23-44)38(47)39-43-34-10-6-7-11-35(34)46(39)27-29-12-15-33(42)16-13-29/h3-17,26,30H,18-25,27-28H2,1-2H3
InChIKeyIYGHJULMISLCJX-UHFFFAOYSA-N
MW674.82 g/mol
LogP7.01
Rot. Bonds11

About [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone

[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (PubChem CID 10190056) has the molecular formula C41H43FN4O4 and a molecular weight of 674.82 g/mol. Its IUPAC name is [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone.

Molecular Properties

Compound Name[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
PubChem CID10190056
Molecular FormulaC41H43FN4O4
Molecular Weight674.82 g/mol
Exact Mass674.33
IUPAC Name[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone
SMILESCOc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIInChI=1S/C41H43FN4O4/c1-49-36-17-14-32(26-37(36)50-2)41(21-25-45(28-41)40(48)31-8-4-3-5-9-31)20-24-44-22-18-30(19-23-44)38(47)39-43-34-10-6-7-11-35(34)46(39)27-29-12-15-33(42)16-13-29/h3-17,26,30H,18-25,27-28H2,1-2H3
InChIKeyIYGHJULMISLCJX-UHFFFAOYSA-N
XLogP7.01
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The IUPAC name of [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone (CID 10190056) is [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone.
What is the SMILES notation for [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The canonical SMILES for [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC.
What is the InChIKey of [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
The InChIKey is IYGHJULMISLCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43FN4O4/c1-49-36-17-14-32(26-37(36)50-2)41(21-25-45(28-41)40(48)31-8-4-3-5-9-31)20-24-44-22-18-30(19-23-44)38(47)39-43-34-10-6-7-11-35(34)46(39)27-29-12-15-33(42)16-13-29/h3-17,26,30H,18-25,27-28H2,1-2H3.
What are the key properties of [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone?
[1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone has a molecular weight of 674.82 g/mol, XLogP of 7.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-benzoyl-3-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methanone is sourced from PubChem (CID 10190056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).